2-(4-chlorophenoxy)propanoic acid;2,2-dichloropropanoic acid

C12H13Cl3O5 — CID 67571013

IUPAC2-(4-chlorophenoxy)propanoic acid;2,2-dichloropropanoic acid
SMILESCC(Cl)(Cl)C(=O)O.CC(Oc1ccc(Cl)cc1)C(=O)O
InChIInChI=1S/C9H9ClO3.C3H4Cl2O2/c1-6(9(11)12)13-8-4-2-7(10)3-5-8;1-3(4,5)2(6)7/h2-6H,1H3,(H,11,12);1H3,(H,6,7)
InChIKeyOHIJSEQCEACCBY-UHFFFAOYSA-N
MW343.59 g/mol
LogP3.46
Rot. Bonds4

About 2-(4-chlorophenoxy)propanoic acid;2,2-dichloropropanoic acid

2-(4-chlorophenoxy)propanoic acid;2,2-dichloropropanoic acid (PubChem CID 67571013) has the molecular formula C12H13Cl3O5 and a molecular weight of 343.59 g/mol. Its IUPAC name is 2-(4-chlorophenoxy)propanoic acid;2,2-dichloropropanoic acid.

Molecular Properties

Compound Name2-(4-chlorophenoxy)propanoic acid;2,2-dichloropropanoic acid
PubChem CID67571013
Molecular FormulaC12H13Cl3O5
Molecular Weight343.59 g/mol
Exact Mass341.98
IUPAC Name2-(4-chlorophenoxy)propanoic acid;2,2-dichloropropanoic acid
SMILESCC(Cl)(Cl)C(=O)O.CC(Oc1ccc(Cl)cc1)C(=O)O
InChIInChI=1S/C9H9ClO3.C3H4Cl2O2/c1-6(9(11)12)13-8-4-2-7(10)3-5-8;1-3(4,5)2(6)7/h2-6H,1H3,(H,11,12);1H3,(H,6,7)
InChIKeyOHIJSEQCEACCBY-UHFFFAOYSA-N
XLogP3.46
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.59
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2-(4-chlorophenoxy)propanoate
CID 4556388
2-[4-[2-[4-(1-carboxyethoxy)phenyl]propan-2-yl]phenoxy]propanoic acid
CID 110193293
2-(4-propan-2-ylphenoxy)propanoic acid
CID 3252680
2-[4-[1-(4-chlorophenyl)cyclohexyl]phenoxy]propanoic acid;ethane
CID 143461733
(2R,3R)-2-(4-chlorophenoxy)-3-hydroxybutanoic acid
CID 131860776
(2S)-2-(4-chlorophenoxy)-1-phenylpropan-1-one
CID 94165642
2-(4-fluorophenoxy)propanoic acid
CID 3872140
2-(3,4-dichlorophenoxy)propanoic acid;ethane
CID 142915874
2-phenoxypropanoic acid;hydrofluoride
CID 161153787
2-[2-(4-chlorophenoxy)propanoylamino]-2-methylpentanoic acid
CID 43618948
2-[4-(4-methylphenyl)phenoxy]propanoic acid
CID 16769111
2-[4-[2-[(4-chlorobenzoyl)amino]ethyl]phenoxy]propanoic acid
CID 68745701

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenoxy)propanoic acid;2,2-dichloropropanoic acid?
The IUPAC name of 2-(4-chlorophenoxy)propanoic acid;2,2-dichloropropanoic acid (CID 67571013) is 2-(4-chlorophenoxy)propanoic acid;2,2-dichloropropanoic acid.
What is the SMILES notation for 2-(4-chlorophenoxy)propanoic acid;2,2-dichloropropanoic acid?
The canonical SMILES for 2-(4-chlorophenoxy)propanoic acid;2,2-dichloropropanoic acid is CC(Cl)(Cl)C(=O)O.CC(Oc1ccc(Cl)cc1)C(=O)O.
What is the InChIKey of 2-(4-chlorophenoxy)propanoic acid;2,2-dichloropropanoic acid?
The InChIKey is OHIJSEQCEACCBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClO3.C3H4Cl2O2/c1-6(9(11)12)13-8-4-2-7(10)3-5-8;1-3(4,5)2(6)7/h2-6H,1H3,(H,11,12);1H3,(H,6,7).
What are the key properties of 2-(4-chlorophenoxy)propanoic acid;2,2-dichloropropanoic acid?
2-(4-chlorophenoxy)propanoic acid;2,2-dichloropropanoic acid has a molecular weight of 343.59 g/mol, XLogP of 3.46, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenoxy)propanoic acid;2,2-dichloropropanoic acid is sourced from PubChem (CID 67571013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).